4-[[(1S)-1-pyridin-3-ylethyl]amino]butanenitrile

C11H15N3 — CID 81404677

IUPAC4-[[(1S)-1-pyridin-3-ylethyl]amino]butanenitrile
SMILESC[C@H](NCCCC#N)c1cccnc1
InChIInChI=1S/C11H15N3/c1-10(14-8-3-2-6-12)11-5-4-7-13-9-11/h4-5,7,9-10,14H,2-3,8H2,1H3/t10-/m0/s1
InChIKeyCKFFMMMNJNTFEQ-JTQLQIEISA-N
MW189.26 g/mol
LogP2.04
Rot. Bonds5

About 4-[[(1S)-1-pyridin-3-ylethyl]amino]butanenitrile

4-[[(1S)-1-pyridin-3-ylethyl]amino]butanenitrile (PubChem CID 81404677) has the molecular formula C11H15N3 and a molecular weight of 189.26 g/mol. Its IUPAC name is 4-[[(1S)-1-pyridin-3-ylethyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[[(1S)-1-pyridin-3-ylethyl]amino]butanenitrile
PubChem CID81404677
Molecular FormulaC11H15N3
Molecular Weight189.26 g/mol
Exact Mass189.13
IUPAC Name4-[[(1S)-1-pyridin-3-ylethyl]amino]butanenitrile
SMILESC[C@H](NCCCC#N)c1cccnc1
InChIInChI=1S/C11H15N3/c1-10(14-8-3-2-6-12)11-5-4-7-13-9-11/h4-5,7,9-10,14H,2-3,8H2,1H3/t10-/m0/s1
InChIKeyCKFFMMMNJNTFEQ-JTQLQIEISA-N
XLogP2.04
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[(1S)-1-pyridin-3-ylethyl]amino]acetonitrile
CID 81405202
2,2-dimethyl-6-[[(1R)-1-pyridin-3-ylethyl]amino]hexanenitrile
CID 106709505
N-[(1R)-1-pyridin-3-ylethyl]heptan-1-amine
CID 81407138
N-[(1S)-1-pyridin-3-ylethyl]nonan-1-amine
CID 81404154
6-(1-pyridin-3-ylethylamino)hexan-1-ol
CID 115906807
3-methoxy-N-[(1S)-1-pyridin-3-ylethyl]propan-1-amine
CID 28673557
4-phenyl-N-[(1S)-1-pyridin-3-ylethyl]butan-1-amine
CID 104893867
5-[[(1R)-1-pyridin-4-ylethyl]amino]pentanenitrile
CID 81410148
N-(1-pyridin-3-ylethyl)prop-2-yn-1-amine
CID 43176996
[(1S)-1-pyridin-3-ylethyl]cyanamide
CID 81405112
5-(1-pyridin-3-ylethylamino)pentanamide
CID 103529775
4-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]butanenitrile
CID 81373125

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-pyridin-3-ylethyl]amino]butanenitrile?
The IUPAC name of 4-[[(1S)-1-pyridin-3-ylethyl]amino]butanenitrile (CID 81404677) is 4-[[(1S)-1-pyridin-3-ylethyl]amino]butanenitrile.
What is the SMILES notation for 4-[[(1S)-1-pyridin-3-ylethyl]amino]butanenitrile?
The canonical SMILES for 4-[[(1S)-1-pyridin-3-ylethyl]amino]butanenitrile is C[C@H](NCCCC#N)c1cccnc1.
What is the InChIKey of 4-[[(1S)-1-pyridin-3-ylethyl]amino]butanenitrile?
The InChIKey is CKFFMMMNJNTFEQ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15N3/c1-10(14-8-3-2-6-12)11-5-4-7-13-9-11/h4-5,7,9-10,14H,2-3,8H2,1H3/t10-/m0/s1.
What are the key properties of 4-[[(1S)-1-pyridin-3-ylethyl]amino]butanenitrile?
4-[[(1S)-1-pyridin-3-ylethyl]amino]butanenitrile has a molecular weight of 189.26 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-pyridin-3-ylethyl]amino]butanenitrile is sourced from PubChem (CID 81404677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).